isocyanic acid;hydrate

CH3NO2 — CID 19755102

IUPACisocyanic acid;hydrate
SMILESN=C=O.O
InChIInChI=1S/CHNO.H2O/c2-1-3;/h2H;1H2
InChIKeyCOPLXRFZXQINJM-UHFFFAOYSA-N
MW61.04 g/mol
LogP-0.92
Rot. Bonds

About isocyanic acid;hydrate

isocyanic acid;hydrate (PubChem CID 19755102) has the molecular formula CH3NO2 and a molecular weight of 61.04 g/mol. Its IUPAC name is isocyanic acid;hydrate.

Molecular Properties

Compound Nameisocyanic acid;hydrate
PubChem CID19755102
Molecular FormulaCH3NO2
Molecular Weight61.04 g/mol
Exact Mass61.02
IUPAC Nameisocyanic acid;hydrate
SMILESN=C=O.O
InChIInChI=1S/CHNO.H2O/c2-1-3;/h2H;1H2
InChIKeyCOPLXRFZXQINJM-UHFFFAOYSA-N
XLogP-0.92
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50061.04
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;hydrate?
The IUPAC name of isocyanic acid;hydrate (CID 19755102) is isocyanic acid;hydrate.
What is the SMILES notation for isocyanic acid;hydrate?
The canonical SMILES for isocyanic acid;hydrate is N=C=O.O.
What is the InChIKey of isocyanic acid;hydrate?
The InChIKey is COPLXRFZXQINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNO.H2O/c2-1-3;/h2H;1H2.
What are the key properties of isocyanic acid;hydrate?
isocyanic acid;hydrate has a molecular weight of 61.04 g/mol, XLogP of -0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;hydrate is sourced from PubChem (CID 19755102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).